Dear all,
I was trying to obtain the band gap using NWChem with plane wave. I run a example file of TiO_2. Could somebody help me in which output file it is written the band gap in eV. Here is my input file.
echo
title "Rutile density of states calculation - example"
memory 5000 mb
permanent_dir ./
scratch_dir ./
start rutile_example
geometry units angstroms center noautosym noautoz print
system crystal
lat_a 4.5937
lat_b 4.5937
lat_c 2.9581
alpha 90.0
beta 90.0
gamma 90.0
end
symmetry P42/mnm
Ti 0.0000 0.0000 0.0000
O 0.3053 0.3053 0.0000
end
nwpw
ewald_rcut 3.0
ewald_ncut 8
lmbfgs
xc pbe96
np_dimensions -1 -1 4
monkhorst-pack 9 9 9
end
task band energy
set dos:npoints 1000
nwpw
virtual 40
dos-grid 11 11 11
end
task band dos
with regards,
Subrata Jana
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